None
AlkaPlorer ID: AK324764
Synonym: None
IUPAC Name: [(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Structure
SMILES: CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O[C@H]3[C@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8N=C(C)O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)C[C@H]5O)OC[C@H](O)[C@@H]3O)O[C@H]2C)[C@H](O)[C@H]1O
InChI: InChI=1S/C67H107NO31/c1-26-51(95-57-48(83)44(79)35(93-57)25-87-28(3)72)53(97-56-47(82)41(76)31(73)23-88-56)50(85)59(90-26)98-54-42(77)32(74)24-89-60(54)99-61(86)67-18-17-62(4,5)19-30(67)29-11-12-37-64(8)15-14-39(63(6,7)36(64)13-16-65(37,9)66(29,10)20-38(67)75)94-55-40(68-27(2)71)45(80)52(34(22-70)92-55)96-58-49(84)46(81)43(78)33(21-69)91-58/h11,26,30-60,69-70,73-85H,12-25H2,1-10H3,(H,68,71)/t26-,30-,31+,32-,33+,34+,35-,36-,37+,38+,39-,40+,41-,42-,43+,44-,45+,46-,47+,48+,49+,50+,51-,52+,53-,54+,55-,56-,57-,58-,59-,60-,64-,65+,66+,67+/m0/s1
InChIKey: QLIPSXKNJSLGQL-IXKPUDRESA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Acacia ligulata | Acacia | Fabaceae | Fabales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 1422.569
TPSA？: 490.1700000000002
MolLogP？: -2.916300000000003
Number of H-Donors: 16
Number of H-Acceptors: 31
RingCount: 11
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HFF | IC50 | 13400.0 | nM | 10.1021/acs.jnatprod.7b00437 |
| Homo sapiens | SK-MEL-28 | IC50 | 25000.0 | nM | 10.1021/acs.jnatprod.7b00437 |